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IFLAB-ZINC04339786

 MMsINC code: MMs02044013
Type: Ionized
Formula: C23H27N2O5+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)C)C(=O)/C/1=C\c1cc(OC)ccc1OC
InChI:   InChI=1/C23H26N2O5/c1-24-8-10-25(11-9-24)14-18-19(26)6-5-17-22(27)21(30-23(17)18)13-15-12-16(28-2)4-7-20(15)29-3/h4-7,12-13,26H,8-11,14H2,1-3H3/p+1/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.478 g/mol  logS: -4.18109  SlogP: 1.6223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0629015  Sterimol/B1: 3.02341  Sterimol/B2: 4.36242  Sterimol/B3: 4.72255
  Sterimol/B4: 9.23701  Sterimol/L: 17.7008 
 
 Surface and Volume Properties
  Accessible surface: 706.62  Positive charged surface: 568.396  Negative charged surface: 138.224  Volume: 397.75
  Hydrophobic surface: 601.066  Hydrophilic surface: 105.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02044012
IFLAB-ZINC04339786